(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C44H37Br2ClFN7O9 — CID 6640048

IUPAC(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)N(Nc6ccc(F)cc6)C(=O)[C@@]5(c5ccc(Cl)cc5)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C44H37Br2ClFN7O9/c1-51-31-20-33(63-3)32(62-2)19-29(31)49-28(40(51)58)14-15-52-42(60)53-16-13-25-30(55(53)43(52)61)18-27-39(57)54(50-24-11-9-23(48)10-12-24)41(59)44(27,21-5-7-22(47)8-6-21)35(25)26-17-34(64-4)38(56)37(46)36(26)45/h5-13,17,19-20,27,30,35,50,56H,14-16,18H2,1-4H3/t27-,30+,35+,44+/m0/s1
InChIKeySWNUANYKJJRQCS-QFIHKOMBSA-N
MW1022.08 g/mol
LogP5.97
Rot. Bonds10

About (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640048) has the molecular formula C44H37Br2ClFN7O9 and a molecular weight of 1022.08 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640048
Molecular FormulaC44H37Br2ClFN7O9
Molecular Weight1022.08 g/mol
Exact Mass1019.07
IUPAC Name(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)N(Nc6ccc(F)cc6)C(=O)[C@@]5(c5ccc(Cl)cc5)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C44H37Br2ClFN7O9/c1-51-31-20-33(63-3)32(62-2)19-29(31)49-28(40(51)58)14-15-52-42(60)53-16-13-25-30(55(53)43(52)61)18-27-39(57)54(50-24-11-9-23(48)10-12-24)41(59)44(27,21-5-7-22(47)8-6-21)35(25)26-17-34(64-4)38(56)37(46)36(26)45/h5-13,17,19-20,27,30,35,50,56H,14-16,18H2,1-4H3/t27-,30+,35+,44+/m0/s1
InChIKeySWNUANYKJJRQCS-QFIHKOMBSA-N
XLogP5.97
TPSA181.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.08
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640048) is (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)N(Nc6ccc(F)cc6)C(=O)[C@@]5(c5ccc(Cl)cc5)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is SWNUANYKJJRQCS-QFIHKOMBSA-N. The full InChI is InChI=1S/C44H37Br2ClFN7O9/c1-51-31-20-33(63-3)32(62-2)19-29(31)49-28(40(51)58)14-15-52-42(60)53-16-13-25-30(55(53)43(52)61)18-27-39(57)54(50-24-11-9-23(48)10-12-24)41(59)44(27,21-5-7-22(47)8-6-21)35(25)26-17-34(64-4)38(56)37(46)36(26)45/h5-13,17,19-20,27,30,35,50,56H,14-16,18H2,1-4H3/t27-,30+,35+,44+/m0/s1.
What are the key properties of (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 1022.08 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-11-(4-chlorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).